on 05-01-201210:48 AM - edited on 10-15-202111:29 AM by AnalyteGuru
Yang K, Cheng H, Gross RW, Han X. Anal Chem. 2009 Jun 1;81(11):4356-68. This report presents the strategies underlying the automated identification and quantification of individual lipid molecular species through array analysis of multi-dimensional mass spectrometry-based shotgun lipidomics (MDMS-SL) data which are acquired directly from lipid extracts after direct infusion and intrasource separation. The automated analyses of individual lipid molecular species in the program employ a strategy where MDMS-SL data from building block analyses using precursor-ion and/or neutral loss scans are used to identify individual molecular species followed by quantitation. Through this strategy, the program screens and identifies species in a high throughput fashion from a built-in database of over 36,000 potential lipid molecular species constructed employing known building blocks. The program then uses a two-step procedure for quantitation of the identified species possessing a linear dynamic range over three orders of magnitude and re-verifies the results when necessary through redundant quantification of multi-dimensional mass spectra. This program is designed to be easily adaptable for other shotgun lipidomics approaches which are currently used for mass spectrometric analysis of lipids in the field. Accordingly, the development of this program should greatly accelerate high throughput analysis of lipids using MDMS-based shotgun lipidomics.